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- ChemComp-K5I: 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfan... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5I
NameName: 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid

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Chemical information

Composition
Formula: C19H11F3N2O2S2 / Number of atoms: 39 / Formula weight: 420.428 / Formal charge: 0
Others

7zws

Type: non-polymer / PDB classification: HETAIN / Three letter code: K5I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZWS
History
Create componentMay 19, 2022
Modify coordinatesMay 20, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 16, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N

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InChI

InChI 1.06InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)

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InChIKey

InChI 1.06ABUKUMWSIDVZJQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zws:
Crystal structure of human BCL6 BTB domain in complex with compound 13

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